FMODB ID: R51Q8
Calculation Name: 4LZK-A-Xray322
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4LZK
Chain ID: A
UniProt ID: B4EII9
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 162 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1430811.611987 |
---|---|
FMO2-HF: Nuclear repulsion | 1371411.519566 |
FMO2-HF: Total energy | -59400.09242 |
FMO2-MP2: Total energy | -59576.274581 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )
Summations of interaction energy for
fragment #1(A:6:ACE )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
0.807 | 1.654 | -0.005 | -0.376 | -0.465 | -0.001 |
Interaction energy analysis for fragmet #1(A:6:ACE )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 8 | ILE | 0 | -0.035 | -0.004 | 3.836 | 0.928 | 1.775 | -0.005 | -0.376 | -0.465 | -0.001 |
4 | A | 9 | ASN | 0 | 0.006 | 0.009 | 6.459 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 10 | LEU | 0 | 0.006 | -0.014 | 10.037 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLU | -1 | -0.933 | -0.962 | 12.785 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | LYS | 1 | 0.935 | 0.984 | 15.496 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | ALA | 0 | 0.027 | 0.005 | 17.488 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ALA | 0 | -0.036 | -0.007 | 21.009 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | GLN | 0 | 0.035 | 0.008 | 22.076 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | SER | 0 | -0.049 | -0.037 | 26.178 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ILE | 0 | 0.008 | 0.025 | 28.021 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | GLN | 0 | 0.010 | -0.002 | 31.333 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | ILE | 0 | 0.025 | -0.005 | 34.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | LEU | 0 | 0.001 | 0.006 | 36.930 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | ALA | 0 | 0.006 | 0.005 | 40.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | VAL | 0 | -0.006 | -0.015 | 42.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | ILE | 0 | 0.016 | -0.005 | 45.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | ASP | -1 | -0.837 | -0.933 | 48.534 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | THR | 0 | -0.003 | -0.049 | 51.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | ASN | 0 | -0.026 | -0.017 | 54.141 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | TYR | 0 | -0.020 | -0.014 | 53.192 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | ILE | 0 | 0.017 | 0.019 | 51.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | LYS | 1 | 0.816 | 0.897 | 55.565 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | ARG | 1 | 0.922 | 0.977 | 55.954 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | SER | 0 | -0.037 | -0.018 | 56.315 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | HIS | 0 | -0.054 | -0.021 | 54.641 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | PRO | 0 | 0.032 | 0.014 | 59.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | ASN | 0 | -0.045 | -0.033 | 62.851 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | PRO | 0 | 0.001 | 0.027 | 58.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | SER | 0 | -0.005 | -0.019 | 58.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | LEU | 0 | 0.005 | -0.002 | 59.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | ASN | 0 | 0.006 | -0.007 | 59.958 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | ALA | 0 | 0.041 | 0.018 | 55.746 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | GLN | 0 | 0.000 | 0.009 | 54.993 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | ASN | 0 | -0.064 | -0.036 | 55.732 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | PRO | 0 | 0.008 | 0.040 | 52.394 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | THR | 0 | 0.027 | 0.007 | 54.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | SER | 0 | -0.009 | 0.011 | 51.496 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | ILE | 0 | 0.011 | -0.001 | 49.171 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | PRO | 0 | -0.007 | 0.008 | 48.983 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | SER | 0 | 0.030 | 0.001 | 43.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | THR | 0 | 0.026 | -0.002 | 45.741 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | ALA | 0 | -0.040 | -0.005 | 47.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | LEU | 0 | -0.037 | -0.019 | 44.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | PHE | 0 | 0.004 | 0.011 | 42.519 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | MET | 0 | -0.048 | 0.016 | 38.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | LEU | 0 | 0.016 | 0.020 | 36.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | ASN | 0 | 0.010 | -0.004 | 30.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | GLY | 0 | -0.010 | 0.017 | 32.064 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | HIS | 0 | 0.014 | -0.002 | 27.377 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | ALA | 0 | 0.037 | 0.009 | 25.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | PRO | 0 | -0.009 | -0.005 | 19.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | GLY | 0 | 0.009 | 0.004 | 21.587 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | VAL | 0 | -0.019 | 0.004 | 22.126 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | SER | 0 | -0.087 | -0.039 | 25.946 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | SER | 0 | 0.016 | -0.016 | 28.151 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | SER | 0 | -0.043 | -0.021 | 31.847 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | GLU | -1 | -0.828 | -0.908 | 32.671 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | GLY | 0 | 0.026 | 0.009 | 35.907 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ASN | 0 | -0.009 | -0.014 | 38.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | GLY | 0 | 0.065 | 0.029 | 39.926 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | ASN | 0 | -0.012 | -0.036 | 39.261 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | LEU | 0 | -0.004 | 0.020 | 34.873 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | GLY | 0 | 0.011 | 0.004 | 34.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | LEU | 0 | -0.005 | -0.001 | 30.931 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | LYS | 1 | 0.880 | 0.944 | 26.945 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | LEU | 0 | -0.008 | -0.005 | 26.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | ASN | 0 | -0.053 | -0.023 | 21.787 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | VAL | 0 | 0.006 | -0.015 | 24.376 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | GLY | 0 | -0.045 | -0.022 | 24.291 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | ASP | -1 | -0.785 | -0.891 | 25.102 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | LYS | 1 | 0.895 | 0.943 | 27.727 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | VAL | 0 | -0.006 | 0.002 | 31.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | SER | 0 | -0.015 | -0.028 | 33.744 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | LEU | 0 | -0.027 | -0.007 | 36.952 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | MET | 0 | 0.010 | 0.001 | 39.605 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | GLY | 0 | 0.014 | -0.005 | 42.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | THR | 0 | -0.037 | -0.014 | 45.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | SER | 0 | 0.041 | 0.047 | 47.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | LEU | 0 | 0.048 | 0.008 | 47.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | ALA | 0 | -0.038 | -0.001 | 49.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ASP | -1 | -0.852 | -0.931 | 47.937 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | ASN | 0 | -0.037 | -0.013 | 50.041 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | SER | 0 | -0.031 | -0.008 | 52.603 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | GLY | 0 | -0.017 | -0.025 | 55.180 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | ASP | -1 | -0.781 | -0.863 | 55.796 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | ALA | 0 | -0.063 | -0.038 | 53.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ALA | 0 | 0.007 | -0.003 | 50.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | LEU | 0 | -0.019 | -0.010 | 49.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | ILE | 0 | 0.015 | 0.000 | 44.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | TYR | 0 | -0.069 | -0.041 | 48.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | HIS | 0 | -0.002 | 0.006 | 47.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | VAL | 0 | 0.014 | 0.014 | 40.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | GLN | 0 | -0.028 | -0.010 | 43.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | GLN | 0 | 0.025 | 0.027 | 39.878 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | TYR | 0 | -0.036 | -0.019 | 42.104 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | SER | 0 | -0.040 | -0.041 | 41.362 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | GLY | 0 | 0.014 | 0.023 | 38.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | ALA | 0 | -0.001 | -0.003 | 34.520 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | GLN | 0 | 0.075 | 0.037 | 36.446 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | VAL | 0 | 0.002 | 0.017 | 31.194 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | PHE | 0 | 0.010 | -0.010 | 32.606 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | ALA | 0 | -0.019 | 0.008 | 35.035 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | PRO | 0 | -0.015 | -0.010 | 36.716 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | PHE | 0 | 0.039 | 0.012 | 37.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | THR | 0 | -0.066 | -0.016 | 40.332 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | ALA | 0 | 0.011 | 0.006 | 41.921 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | VAL | 0 | -0.012 | -0.002 | 40.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | THR | 0 | 0.009 | 0.004 | 44.029 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | ILE | 0 | -0.034 | -0.022 | 42.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | GLU | -1 | -0.856 | -0.938 | 45.929 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | GLN | 0 | -0.097 | -0.076 | 47.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | NME | 0 | 0.026 | 0.043 | 46.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 137 | ACE | 0 | -0.003 | -0.015 | 52.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 138 | GLN | 0 | -0.061 | -0.042 | 51.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 139 | VAL | 0 | 0.049 | 0.053 | 50.383 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 140 | PHE | 0 | -0.047 | -0.018 | 46.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 141 | GLN | 0 | -0.019 | -0.024 | 46.084 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 142 | ALA | 0 | 0.023 | 0.029 | 40.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 143 | PHE | 0 | -0.018 | -0.014 | 41.514 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 144 | GLU | -1 | -0.844 | -0.904 | 37.231 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 145 | SER | 0 | 0.002 | -0.016 | 36.045 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 146 | VAL | 0 | -0.008 | -0.015 | 30.150 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 147 | ALA | 0 | 0.021 | 0.041 | 28.988 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 148 | LYS | 1 | 0.831 | 0.903 | 29.057 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 149 | SER | 0 | -0.067 | -0.032 | 29.346 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 150 | ALA | 0 | 0.037 | 0.016 | 26.429 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 151 | GLY | 0 | -0.010 | 0.001 | 28.509 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 152 | SER | 0 | -0.033 | -0.023 | 31.019 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 153 | GLU | -1 | -0.795 | -0.916 | 33.546 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 154 | TYR | 0 | -0.019 | -0.014 | 36.502 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 155 | LEU | 0 | 0.023 | 0.016 | 37.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 156 | ALA | 0 | 0.012 | 0.005 | 41.094 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 157 | THR | 0 | 0.005 | 0.014 | 43.174 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 158 | SER | 0 | 0.027 | 0.013 | 45.514 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 159 | PHE | 0 | 0.001 | -0.013 | 48.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 160 | ALA | 0 | 0.017 | 0.017 | 50.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 161 | LEU | 0 | -0.015 | -0.005 | 53.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 162 | TYR | 0 | 0.016 | 0.003 | 55.580 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 163 | THR | 0 | 0.028 | 0.015 | 57.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 164 | ARG | 1 | 0.899 | 0.953 | 59.530 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 165 | SER | 0 | 0.007 | -0.007 | 62.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 166 | GLN | 0 | 0.009 | -0.011 | 65.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 167 | ASN | 0 | -0.029 | -0.022 | 64.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 168 | ARG | 1 | 0.992 | 1.009 | 64.381 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 169 | LYS | 1 | 0.968 | 0.982 | 56.574 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 170 | SER | 0 | 0.031 | 0.036 | 62.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 171 | LEU | 0 | -0.033 | -0.012 | 58.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 172 | PHE | 0 | -0.040 | -0.008 | 58.851 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 173 | GLY | 0 | 0.040 | -0.002 | 58.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 174 | TYR | 0 | -0.047 | -0.002 | 55.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 175 | PHE | 0 | 0.020 | -0.003 | 52.543 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 176 | PHE | 0 | -0.004 | -0.004 | 47.926 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 177 | TRP | 0 | 0.010 | -0.005 | 42.387 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 178 | VAL | 0 | 0.015 | 0.007 | 42.670 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 179 | TRP | 0 | -0.031 | -0.025 | 35.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 180 | GLN | 0 | -0.040 | -0.018 | 36.727 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 181 | ALA | 0 | 0.026 | 0.023 | 33.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 182 | ALA | 0 | -0.010 | -0.014 | 30.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 183 | ALA | 0 | -0.011 | 0.013 | 27.592 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 184 | ALA | -1 | -0.887 | -0.940 | 23.230 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |